7-O-Acetylsecopenicillide C
| Internal ID | 355de5a3-08ca-4a93-bec4-324f267a28c7 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 6-[2-(acetyloxymethyl)-6-hydroxy-4-methylphenoxy]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid |
| SMILES (Canonical) | CC1=CC(=C(C(=C1)O)OC2=C(C(=C(C=C2)CC=C(C)C)O)C(=O)O)COC(=O)C |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1)O)OC2=C(C(=C(C=C2)CC=C(C)C)O)C(=O)O)COC(=O)C |
| InChI | InChI=1S/C22H24O7/c1-12(2)5-6-15-7-8-18(19(20(15)25)22(26)27)29-21-16(11-28-14(4)23)9-13(3)10-17(21)24/h5,7-10,24-25H,6,11H2,1-4H3,(H,26,27) |
| InChI Key | BSFKPIFPKWVNTR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O7 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| CHEMBL2164946 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9578 | 95.78% |
| Caco-2 | - | 0.6854 | 68.54% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7932 | 79.32% |
| OATP2B1 inhibitior | - | 0.7161 | 71.61% |
| OATP1B1 inhibitior | + | 0.8961 | 89.61% |
| OATP1B3 inhibitior | + | 0.8630 | 86.30% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9305 | 93.05% |
| P-glycoprotein inhibitior | - | 0.4641 | 46.41% |
| P-glycoprotein substrate | - | 0.8774 | 87.74% |
| CYP3A4 substrate | + | 0.5443 | 54.43% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8868 | 88.68% |
| CYP3A4 inhibition | - | 0.8330 | 83.30% |
| CYP2C9 inhibition | + | 0.8206 | 82.06% |
| CYP2C19 inhibition | + | 0.6482 | 64.82% |
| CYP2D6 inhibition | - | 0.6562 | 65.62% |
| CYP1A2 inhibition | + | 0.8041 | 80.41% |
| CYP2C8 inhibition | + | 0.5860 | 58.60% |
| CYP inhibitory promiscuity | + | 0.6628 | 66.28% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.8550 | 85.50% |
| Carcinogenicity (trinary) | Non-required | 0.7489 | 74.89% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.6992 | 69.92% |
| Skin irritation | - | 0.8216 | 82.16% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5426 | 54.26% |
| Micronuclear | - | 0.5726 | 57.26% |
| Hepatotoxicity | + | 0.6050 | 60.50% |
| skin sensitisation | - | 0.6268 | 62.68% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6530 | 65.30% |
| Acute Oral Toxicity (c) | III | 0.6456 | 64.56% |
| Estrogen receptor binding | + | 0.9029 | 90.29% |
| Androgen receptor binding | + | 0.8058 | 80.58% |
| Thyroid receptor binding | - | 0.5312 | 53.12% |
| Glucocorticoid receptor binding | + | 0.8465 | 84.65% |
| Aromatase binding | + | 0.5596 | 55.96% |
| PPAR gamma | + | 0.7750 | 77.50% |
| Honey bee toxicity | - | 0.8505 | 85.05% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.16% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 92.75% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.70% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.36% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.24% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.81% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.58% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.60% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.38% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.77% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.22% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.05% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.70% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.82% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.67% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.16% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.40% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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